5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C25H22ClN5O4 — CID 143962614

About 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 143962614) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

• Compound Name: 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
• PubChem CID: 143962614
• Molecular Formula: C25H22ClN5O4
• Molecular Weight: 491.94 g/mol
• Exact Mass: 491.14
• IUPAC Name: 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
• SMILES: C=N/C=C(/Cn1c(COc2cccc(OC)c2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O)N=C
• InChI: InChI=1S/C25H22ClN5O4/c1-27-13-16(28-2)14-30-22(15-35-18-8-6-7-17(11-18)34-3)24-20(12-23(30)32)29-31(25(24)33)21-10-5-4-9-19(21)26/h4-13,29H,1-2,14-15H2,3H3/b16-13-
• InChIKey: CAJPPBIXWOSQHK-SSZFMOIBSA-N
• XLogP: 3.96
• TPSA: 102.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

The IUPAC name of 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 143962614) is 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

What is the SMILES notation for 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

The canonical SMILES for 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is C=N/C=C(/Cn1c(COc2cccc(OC)c2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O)N=C.

What is the InChIKey of 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

The InChIKey is CAJPPBIXWOSQHK-SSZFMOIBSA-N. The full InChI is InChI=1S/C25H22ClN5O4/c1-27-13-16(28-2)14-30-22(15-35-18-8-6-7-17(11-18)34-3)24-20(12-23(30)32)29-31(25(24)33)21-10-5-4-9-19(21)26/h4-13,29H,1-2,14-15H2,3H3/b16-13-.

What are the key properties of 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?

5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 491.94 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2,3-bis(methylideneamino)prop-2-enyl]-2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 143962614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).